| Molecule Type | amino acid |
| Residue Name (RNME) | 28CP |
| Formula | C26H55N9O4 |
| IUPAC InChI Key | PPHXSCRJFQPQBH-CMOCDZPBSA-N |
| IUPAC InChI | InChI=1S/C26H55N9O4/c1-31-21(25(38)32-2)13-5-9-18-34-26(39)22(35-24(37)20(30)12-4-8-16-28)14-6-10-17-33-23(36)19(29)11-3-7-15-27/h19-22,31H,3-18,27-30H2,1-2H3,(H,32,38)(H,33,36)(H,34,39)(H,35,37)/t19-,20-,21-,22-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NCCCC[C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)NC)NC)CCCCNC(=O)[C@H](CCCCN)N)N |
| Number of atoms | 94 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 367039 |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 0:09:35 (hh:mm:ss) |
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